Nd(AuF4)3

Alexandria ALEX

Alex-ID: agm045140795 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd(AuF4)3

Alex-ID

agm045140795

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

556.83

Å³

Cell a

8.3656

Cell b

8.3858

Cell c

8.4732

α angle

77.35

β angle

77.36

γ angle

77.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(AuF4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0386

eV/atom

Formation energy

-2.0969

eV/atom

Corrected total energy

-130.4029

Raw total energy

-130.4029

Electronic Structure

Indirect band gap

2.0507

Direct band gap

2.0605

DOS at Fermi level

0.0000

Total magnetisation

0.7056

μB

Additional Information

Prototype ID

AB3C12_363_spg161

Decomposition

Nd2Au5F21 AuF3

Computed at

2025-02-25 19:04:56

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045140795).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm045140795
data_agm045140795
_cell_length_a     8.36557
_cell_length_b     8.38577
_cell_length_c     8.47319
_cell_angle_alpha  77.34530
_cell_angle_beta   77.35955
_cell_angle_gamma  77.41744
_cell_volume       556.82842
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.95956 0.95883 0.95837 1.00000
  Nd2 Nd 0.46016 0.45907 0.45783 1.00000
  Au1 Au 0.33831 0.65134 0.01062 1.00000
  Au2 Au 0.83838 0.50733 0.15108 1.00000
  Au3 Au 0.15191 0.83710 0.50911 1.00000
  Au4 Au 0.65149 0.00759 0.33485 1.00000
  Au5 Au 0.00658 0.33848 0.65333 1.00000
  Au6 Au 0.50794 0.15304 0.83565 1.00000
  F1 F 0.83422 0.83983 0.25082 1.00000
  F2 F 0.91031 0.68493 0.96838 1.00000
  F3 F 0.05711 0.03186 0.36629 1.00000
  F4 F 0.12770 0.75339 0.14076 1.00000
  F5 F 0.62770 0.64062 0.25031 1.00000
  F6 F 0.56150 0.86128 0.52900 1.00000
  F7 F 0.40788 0.46817 0.18836 1.00000
  F8 F 0.03720 0.36271 0.06461 1.00000
  F9 F 0.33343 0.75465 0.34046 1.00000
  F10 F 0.97097 0.90864 0.68806 1.00000
  F11 F 0.25986 0.63098 0.64061 1.00000
  F12 F 0.75650 0.34093 0.33584 1.00000
  F13 F 0.86042 0.53585 0.56663 1.00000
  F14 F 0.25725 0.83560 0.84354 1.00000
  F15 F 0.75473 0.14187 0.12865 1.00000
  F16 F 0.46962 0.18581 0.40962 1.00000
  F17 F 0.18435 0.41244 0.47144 1.00000
  F18 F 0.53793 0.56211 0.86978 1.00000
  F19 F 0.34113 0.33717 0.75198 1.00000
  F20 F 0.14127 0.12914 0.75289 1.00000
  F21 F 0.64246 0.25255 0.62751 1.00000
  F22 F 0.83977 0.25496 0.83672 1.00000
  F23 F 0.68550 0.96992 0.90984 1.00000
  F24 F 0.36187 0.06678 0.03203 1.00000

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